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001     49307
005     20200423204257.0
024 7 _ |a 10.1016/j.cpc.2005.03.077
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024 7 _ |a WOS:000230528100075
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024 7 _ |a 2128/12125
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037 _ _ |a PreJuSER-49307
041 _ _ |a eng
082 _ _ |a 004
084 _ _ |2 WoS
|a Computer Science, Interdisciplinary Applications
084 _ _ |2 WoS
|a Physics, Mathematical
100 1 _ |a Sutmann, G.
|b 0
|u FZJ
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245 _ _ |a A particle-particle particle-multigrid algorithm for long range interactions in molecular systems
260 _ _ |a Amsterdam
|b North Holland Publ. Co.
|c 2005
300 _ _ |a 343 - 346
336 7 _ |a Journal Article
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336 7 _ |a article
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440 _ 0 |a Computer Physics Communications
|x 0010-4655
|0 1439
|v 169
500 _ _ |a Record converted from VDB: 12.11.2012
520 _ _ |a A fast method of order O(N) is proposed to calculate interaction energies and forces in molecular systems with open boundaries, exerted by long range Coulomb interactions. The method consists of a fast multigrid Poisson solver for the far field smooth part of the potential and a particle-particle based method for the near field contribution. Boundary conditions are calculated with a multipole expansion method. Test cases are performed for the performance of the method. (c) 2005 Elsevier B.V. All rights reserved.
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650 _ 7 |a J
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653 2 0 |2 Author
|a multigrid
653 2 0 |2 Author
|a molecular dynamics
653 2 0 |2 Author
|a Poisson equation
653 2 0 |2 Author
|a compact solvers
700 1 _ |a Steffen, B.
|b 1
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773 _ _ |a 10.1016/j.cpc.2005.03.077
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856 7 _ |u http://dx.doi.org/10.1016/j.cpc.2005.03.077
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|l Zentralinstitut für Angewandte Mathematik
|d 31.12.2007
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